1-(5-acetyl-3-butyl-2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 79519
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O=C(c1c(c(c(c(c1)C(=O)C)O)CCCC)O)C
• Canonical SMILES: CCCCc1c(O)c(cc(c1O)C(=O)C)C(=O)C
• InChI: InChI=1S/C14H18O4/c1-4-5-6-10-13(17)11(8(2)15)7-12(9(3)16)14(10)18/h7,17-18H,4-6H2,1-3H3
• InChIKey: GDGHNYQYNKMDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-3-butyl-2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-3-butyl-2,4-dihydroxyphenyl)ethanone
• Synonyms: 1-(5-acetyl-3-butyl-2,4-dihydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00100562
• PubChem SID: 162044282
• PubChem CID: 2775167

CALCULATED PROPERTIES

• Acid pKa: 8.579107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6281786
• LogD (pH = 7.4): 3.6008012
• Log P: 3.6285377
• Molar Refractivity: 69.6696 cm^3
• Polarizability: 26.314056 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true